2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one

C13H15NO4 — CID 4110843

IUPAC2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4/c15-12-7-2-1-6-11(12)13(16)9-4-3-5-10(8-9)14(17)18/h3-5,8,11,13,16H,1-2,6-7H2
InChIKeyOFFGBOIAXPIJKZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.39
Rot. Bonds3

About 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one

2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one (PubChem CID 4110843) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one
PubChem CID4110843
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4/c15-12-7-2-1-6-11(12)13(16)9-4-3-5-10(8-9)14(17)18/h3-5,8,11,13,16H,1-2,6-7H2
InChIKeyOFFGBOIAXPIJKZ-UHFFFAOYSA-N
XLogP2.39
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one (CID 4110843) is 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one is O=C1CCCCC1C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one?
The InChIKey is OFFGBOIAXPIJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12-7-2-1-6-11(12)13(16)9-4-3-5-10(8-9)14(17)18/h3-5,8,11,13,16H,1-2,6-7H2.
What are the key properties of 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one?
2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one has a molecular weight of 249.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-nitrophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 4110843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).